Publications associées à Dérivée fonctionnelle

WILD SOLUTIONS TO SCALAR EULER-LAGRANGE EQUATIONS

. We study very weak solutions to scalar Euler-Lagrange equations associated with quadratic convex functionals. We investigate whether W1,1 solutions are necessarily W 1,2 Nash and Schauder applicable. We answer this question positively for a suitable clas ...

Amer Mathematical Soc2024

Stochastic homogenization of degenerate integral functionals with linear growth

Matthias Ruf, Matthias Benjamin Ruf

We study the limit behaviour of sequences of non-convex, vectorial, random integral functionals, defined on W1,1, whose integrands are ergodic and satisfy degenerate linear growth conditions. The latter involve suitable random, scale-dependent weight-funct ...

2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Giovanni Borghi, Ngoc Linh Nguyen, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Invariant integrals on topological groups

Vasco Schiavo

We generalize the fixed-point property for discrete groups acting on convex cones given by Monod in [23] to topological groups. At first, we focus on describing this fixed-point property from a functional point of view, and then we look at the class of gro ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2022

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

Berend Smit, Johanna Maria Huck

Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of densit ...

American Chemical Society2017

Synthetic Approaches to Functional Derivatives of Cycl[3.2.2]Azine-1,2-Dicarboxylic Acid - Perspective Building Blocks for pi-Extended Macrocyclic Compounds

Fedor Zhurkin

One of the actual goals in the field of macrocyclic research is to provide accessible chemically robust compounds with absorption in the NIR spectral region. This requirement can be fulfilled in the case of tetrapyrrolic derivatives such as porphyrins, pht ...

Bentham Science Publ Ltd2015

Isotropic Inverse-Problem Approach for Two-Dimensional Phase Unwrapping

Michaël Unser, Demetri Psaltis, Ulugbek Kamilov

We propose a new technique for two-dimensional phase unwrapping. The unwrapped phase is found as the solution of an inverse problem that consists in the minimization of an energy functional. The latter includes a weighted data fidelity term that favors spa ...

JOSA2015

Assessment of phase-field-crystal concepts using long-time molecular dynamics

William Curtin, Kristopher Learion Baker

The ability of the phase-field-crystal (PFC) model to quantitatively predict atomistic defect structures in crystalline solids is addressed. First, general aspects of the PFC model are discussed within the context of obtaining quantitative results in solid ...

American Physical Society2015

A Methodology for Global Sensitivity Analysis for Time-Dependent Code Output Applied to Reflood Simulation in TRACE

Andreas Pautz, Damar Canggih Wicaksono, Omar Zerkak

Understanding properly the impact of model parameters and their interactions on the predictions is required for an appropriate model assessment. For simulation of reflooding following a LOCA, this requirement is justified because the important parameters a ...

2015

Variational minimization of orbital-density-dependent functionals

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restoremissing piece-wise linearity in approximate formulations of density-functional the ...

Amer Physical Soc2015